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Citation: Li Gan, Sun Ying, Wang Xiao-Lin, Gao Tao, Zhu Zheng-He. Molecular Structures and Potential Function for PuC and PuC2 Molecules[J]. Acta Physico-Chimica Sinica, ;2003, 19(04): 356-360. doi: 10.3866/PKU.WHXB20030416 shu

Molecular Structures and Potential Function for PuC and PuC2 Molecules

1.
China Academy of Engineering Physics,Mianyang　621900;Institute of Atomic and Molecule Physics,Sichuan University,Chengdu　610065

Received Date: 19 August 2002
Available Online: 15 April 2003

Density function (B3LYP) method with relativistic effective core potential (RECP) have been used to optimize the structures for the ground states (X5Σ－,X5A2) of PuC and PuC2 molecules. For PuC2（C2v） molecule, the equilibrium geometry, dissociation energy and harmonic frequency are calculated, the results show that RPuC=0.22819 nm,∠CPuC=147.67°and De=5.543 eV, and ν1,ν2 and ν3 are 61.736 cm－1,229.89 cm－1,305.58 cm－1, respectively. Analytical potential energy function for the PuC2 has been derived using many-body expansion method which is successfully used for describing the equilibrium geometry of PuC2.Molecular reaction kinetics of C＋PuC and Pu＋C2 based on this potential energy function is under way.
- PuC;PuC₂;Relativistic effective core potential;Many-body expansion potential function
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